MMsINC Database Search


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MMsINC code: MMs03584814

Type: Neutral
Formula: C₁₄H₁₂N₂O₃

SMILES:

O(C)c1ccc(N=Nc2cc(C=O)c(O)cc2)cc1

InChI:

InChI=1/C14H12N2O3/c1-19-13-5-2-11(3-6-13)15-16-12-4-7-14(18)10(8-12)9-17/h2-9,18H,1H3/b16-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.2986 kcal/mol

Physical Properties
Molecular Weight: 256.261 g/mol	logS: -2.97222	SlogP: 3.6287	Reactive groups: 1

Topological Properties
Globularity: 0.00414865	Sterimol/B1: 2.37497	Sterimol/B2: 2.37498	Sterimol/B3: 3.79171
Sterimol/B4: 5.45186	Sterimol/L: 16.5266

Surface and Volume Properties
Accessible surface: 496.932	Positive charged surface: 306.955	Negative charged surface: 189.977	Volume: 240.25
Hydrophobic surface: 380.258	Hydrophilic surface: 116.674

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.